Re: [SIESTA-L] Ionization potential and electron affinities

Dear Peter, thank you for your reply! Best regards, Koussai LAZAAR ᐧ

Re:[SIESTA-L]

Thank you for your reply! Best regards, Koussai LAZAAR ᐧ

[SIESTA-L] Ionization potential and electron affinities

Dear Siesta users, How can I calculate ionization potential (vertical and adiabatic) and electron affinities (vertical and adiabatic) using siesta (GGA) of a molecule. Thank you! Koussai LAZAAR

[SIESTA-L]

Dear Siesta users, How can I calculate ionization potential (vertical and adiabatic) and electron affinities (vertical and adiabatic) using siesta (GGA) of a molecule. Thank you! Koussai LAZAAR

Re: [SIESTA-L] SOC "spin-orbit coupling" error

Thank you for your response ​​!

[SIESTA-L] InBi calculation problem

! Koussai LAZAAR LOMA -Bordeaux fdf SystemName InBi SystemLabel InBi NumberOfSpecies 2 NumberOfAtoms 2 %block ChemicalSpeciesLabel 149 In 283 Bi %endblock ChemicalSpeciesLabel PAO.BasisSize DZP XC.functional GGA XC.authors PBE DM.MixingWeight

[SIESTA-L] SOC "spin-orbit coupling" error

Dear SIESTA User, I would thank you if someone tell me how to compute the spin-orbit coupling (SOC calculations ) with SIESTA. I already tried (spin SOC ) but I found this error : ** No spin-orbit potential for species 1" Thanks in advance! Koussai LAZAAR LOMA -Bordeaux

[SIESTA-L] Pseudopotential & block PAO.Basis of W (LDA and GGA)

Dear Siesta users, I would thank you if someone could provide me a LDA (GGA) pseudopotential (.psf) and the block PAO.Basis of W (Tungsten). Thank you in advance! -- Koussai LAZAAR LOMA - Bordeaux

[SIESTA-L] spin-orbit coupling (SOC)

Dear SIESTA User, I would thank you if someone tell me how to compute the spin-orbit coupling (SOC calculations ) with SIESTA, and give me an example (.fdf). Thanks in advance! Koussai LAZAAR LOMA - Bordeaux

[SIESTA-L] optical gap

Dear Siesta users, I would I would thank you if someone could provide me how I can calculate the optical gap with SIESTA. Thank you! -- Koussai LAZAAR LOMA - Bordeaux

[SIESTA-L] Import the Kohn Sham orbitals ψ(p,E,r)

could not find it. Thank you for any help in this matter ! Koussai LAZAAR,

[SIESTA-L] Pseudopotential & block PAO.Basis of Te (GGA)

Dear Siesta users, I would thank you if someone could provide me a GGA pseudopotential (.psf) and the block PAO.Basis of Te (Tellurium) . Thank you in advance! -- Koussai LAZAAR LOMA - Bordeaux

[SIESTA-L] Pseudopotential & block PAO.Basis of Br

Dear Siesta users, I would thank you if someone could provide me a pseudopotential (.psf) and the block PAO.Basis of Br (Bromine). Thank you! -- Koussai LAZAAR LOMA - Bordeaux